GENERAL INFO

Title: coumoxystrobin_CONF904_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422699
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C13 1.352868
O1 C14 1.357648
O2 C18 1.340583
O2 C21 1.424406
O3 C14 1.212912
O4 C29 1.329700
O4 C31 1.427226
O5 C30 1.321757
O5 C32 1.428033
O6 C29 1.215854
C7 H34 1.091061
C7 H33 1.090482
C7 C8 1.504370
C7 C9 1.532088
C8 C14 1.450418
C8 C10 1.361002
C9 H35 1.094710
C9 C12 1.523248
C9 H36 1.094150
C10 C11 1.444864
C10 C15 1.493666
C11 C16 1.403743
C11 C13 1.389400
C12 C20 1.521258
C12 H38 1.093794
C12 H37 1.094099
C13 C17 1.388061
C15 H40 1.090954
C15 H41 1.091553
C15 H39 1.085160
C16 C19 1.372790
C16 H42 1.081138
C17 H43 1.081693
C17 C18 1.387104
C18 C19 1.403556
C19 H44 1.082541
C20 H46 1.090684
C20 H45 1.091993
C20 H47 1.091757
C21 H49 1.093894
C21 H48 1.094237
C21 C22 1.497736
C22 C24 1.389538
C22 C23 1.399876
C23 C25 1.390530
C23 C26 1.483605
C24 H50 1.083515
C24 C27 1.388243
C25 H51 1.083003
C25 C28 1.388888
C26 C29 1.462585
C26 C30 1.344962
C27 H52 1.082137
C27 C28 1.386729
C28 H53 1.082186
C30 H54 1.087174
C31 H55 1.086297
C31 H56 1.090104
C31 H57 1.090334
C32 H59 1.087008
C32 H60 1.090556
C32 H58 1.091148

Solvation input

CPCM Dielectric -0.05865855Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12762311 Eh
Nuclear Repulsion 3165.11498579 Eh
Electronic Energy -4624.24260890 Eh
One Electron Energy -8281.60183782 Eh
Two Electron Energy 3657.35922892 Eh
Potential Energy -2911.95575240 Eh
Kinetic Energy 1452.82812929 Eh
Virial Ratio 2.00433602
Dispersion correction -0.030721895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.99806 -31.52736 -0.52929
y 2.77347 -2.43204 0.34143
z -4.08723 0.73901 -3.34821
μ [Debye] 8.65976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12762311 Eh
Final Single Point Energy -1459.15834501
CPCM Dielectric -0.05865855 Eh
Nuclear Repulsion 3165.11498579 Eh
Dispersion correction -0.030721895 Eh

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